3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one

C18H11ClN2O2S2 — CID 1360153

IUPAC3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
SMILESO=C1N=c2ccc(Cl)cc2=C1c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C18H11ClN2O2S2/c19-11-6-7-13-12(8-11)14(16(22)20-13)15-17(23)21(18(24)25-15)9-10-4-2-1-3-5-10/h1-8,23H,9H2
InChIKeyHPKIGISVHWHSTF-UHFFFAOYSA-N
MW386.89 g/mol
LogP3.05
Rot. Bonds3

About 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one

3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one (PubChem CID 1360153) has the molecular formula C18H11ClN2O2S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one.

Molecular Properties

Compound Name3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
PubChem CID1360153
Molecular FormulaC18H11ClN2O2S2
Molecular Weight386.89 g/mol
Exact Mass386.00
IUPAC Name3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one
SMILESO=C1N=c2ccc(Cl)cc2=C1c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C18H11ClN2O2S2/c19-11-6-7-13-12(8-11)14(16(22)20-13)15-17(23)21(18(24)25-15)9-10-4-2-1-3-5-10/h1-8,23H,9H2
InChIKeyHPKIGISVHWHSTF-UHFFFAOYSA-N
XLogP3.05
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one?
The IUPAC name of 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one (CID 1360153) is 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one.
What is the SMILES notation for 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one?
The canonical SMILES for 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one is O=C1N=c2ccc(Cl)cc2=C1c1sc(=S)n(Cc2ccccc2)c1O.
What is the InChIKey of 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one?
The InChIKey is HPKIGISVHWHSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O2S2/c19-11-6-7-13-12(8-11)14(16(22)20-13)15-17(23)21(18(24)25-15)9-10-4-2-1-3-5-10/h1-8,23H,9H2.
What are the key properties of 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one?
3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one has a molecular weight of 386.89 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)-5-chloroindol-2-one is sourced from PubChem (CID 1360153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).